5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine

C16H17N7 — CID 172903864

IUPAC5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nccc(N2CC3CC(C2)N3c2ccn3nccc3n2)n1
InChIInChI=1S/C16H17N7/c1-11-17-5-2-14(19-11)21-9-12-8-13(10-21)23(12)16-4-7-22-15(20-16)3-6-18-22/h2-7,12-13H,8-10H2,1H3
InChIKeyZYYWVMRNDRJOTQ-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.30
Rot. Bonds2

About 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine

5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 172903864) has the molecular formula C16H17N7 and a molecular weight of 307.36 g/mol. Its IUPAC name is 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID172903864
Molecular FormulaC16H17N7
Molecular Weight307.36 g/mol
Exact Mass307.15
IUPAC Name5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nccc(N2CC3CC(C2)N3c2ccn3nccc3n2)n1
InChIInChI=1S/C16H17N7/c1-11-17-5-2-14(19-11)21-9-12-8-13(10-21)23(12)16-4-7-22-15(20-16)3-6-18-22/h2-7,12-13H,8-10H2,1H3
InChIKeyZYYWVMRNDRJOTQ-UHFFFAOYSA-N
XLogP1.30
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine (CID 172903864) is 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine is Cc1nccc(N2CC3CC(C2)N3c2ccn3nccc3n2)n1.
What is the InChIKey of 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is ZYYWVMRNDRJOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7/c1-11-17-5-2-14(19-11)21-9-12-8-13(10-21)23(12)16-4-7-22-15(20-16)3-6-18-22/h2-7,12-13H,8-10H2,1H3.
What are the key properties of 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine?
5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 307.36 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 172903864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).